smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1cc(Br)c(N2CCOCC2)o1 ZINC000016431234 527048114 /nfs/dbraw/zinc/04/81/14/527048114.db2.gz QRYPUIFXYWSUEW-JYRVWZFOSA-N 0 2 490.266 2.274 40 10 JECBLN COCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)c2ccccc21 ZINC000006136187 554508215 /nfs/dbraw/zinc/50/82/15/554508215.db2.gz OUMSJOXRKRZZON-UDWIEESQSA-N 0 2 476.489 2.079 40 10 JECBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1 ZINC000409221846 570174691 /nfs/dbraw/zinc/17/46/91/570174691.db2.gz VJVDQSUCSYWFAQ-RCCKNPSSSA-N 0 2 463.490 2.153 40 10 JECBLN NC(=O)COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000409224320 570175547 /nfs/dbraw/zinc/17/55/47/570175547.db2.gz KIPCTIMYNYPTQL-RIYZIHGNSA-N 0 2 462.231 2.119 40 10 JECBLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)c1C ZINC000409240459 570181747 /nfs/dbraw/zinc/18/17/47/570181747.db2.gz KVAVBCAOWVNYBX-XSFVSMFZSA-N 0 2 463.490 2.207 40 10 JECBLN CCn1c2cc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)c([N+](=O)[O-])cc2n(CC)c1=O ZINC000408536289 570190316 /nfs/dbraw/zinc/19/03/16/570190316.db2.gz VTWOHWQXCOVXIU-WYMLVPIESA-N 0 2 464.438 2.330 40 10 JECBLN CCc1ccccc1N1C(=O)NC(=O)C(=CNc2cc3c(cc2N(C)C)n(C)c(=O)n3C)C1=O ZINC000408536463 570190430 /nfs/dbraw/zinc/19/04/30/570190430.db2.gz WOEOXNDOBHOOQH-FYWRMAATSA-N 0 2 462.510 2.084 40 10 JECBLN Cc1ccc(-n2c(O)c(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c(=O)[nH]c2=S)cc1C ZINC000103849099 569838409 /nfs/dbraw/zinc/83/84/09/569838409.db2.gz IGFGILVKNVKGIS-RNIVLKNTSA-N 0 2 480.477 2.016 40 10 JECBLN CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000261363652 570168095 /nfs/dbraw/zinc/16/80/95/570168095.db2.gz VFMZZWZCEWIHEF-GOSISDBHSA-O 0 2 471.431 2.294 40 10 JECBLN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)C1=O ZINC000409240567 570181740 /nfs/dbraw/zinc/18/17/40/570181740.db2.gz UOCJGJQUJHTDNZ-HMMYKYKNSA-N 0 2 463.490 2.153 40 10 JECBLN CCOc1ccc(N2C(=O)NC(=O)C(=CNN3C(=O)c4cccc5cc(O)cc(c54)C3=O)C2=O)cc1 ZINC000408527642 570186532 /nfs/dbraw/zinc/18/65/32/570186532.db2.gz DSUPVUVYDJNPOD-XDHOZWIPSA-N 0 2 486.440 2.212 40 10 JECBLN Cn1c2cc(Br)c(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2n(C)c1=O ZINC000408528227 570186723 /nfs/dbraw/zinc/18/67/23/570186723.db2.gz FQGBGRZYALDPBS-ZRDIBKRKSA-N 0 2 470.283 2.218 40 10 JECBLN Cc1ccc(S(=O)(=O)NN/C=C2\C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)cc1 ZINC000408531300 570187989 /nfs/dbraw/zinc/18/79/89/570187989.db2.gz KGUTZDGXNYNZPF-QGOAFFKASA-N 0 2 450.476 2.098 40 10 JECBLN COC(=O)COc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-] ZINC000107814553 569857557 /nfs/dbraw/zinc/85/75/57/569857557.db2.gz PBJRLJLPUZQUNU-ZSOIEALJSA-N 0 2 476.239 2.371 40 10 JECBLN NC(=O)COc1c(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Br ZINC000107931203 569858008 /nfs/dbraw/zinc/85/80/08/569858008.db2.gz HDXJAGQMUAWFHD-SDQBBNPISA-N 0 2 450.676 2.428 40 10 JECBLN Cc1ccc(-n2c(O)c(C=C3C(=O)NC(=S)N(c4ccccc4F)C3=O)c(=O)[nH]c2=S)cc1C ZINC000408850896 570055599 /nfs/dbraw/zinc/05/55/99/570055599.db2.gz FTACWOTWDBYNBJ-QTNMRXCUSA-N 0 2 496.545 2.181 40 10 JECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC(N)=O ZINC000408961921 570086265 /nfs/dbraw/zinc/08/62/65/570086265.db2.gz PJXFVTLXZIVNDP-OQLLNIDSSA-N 0 2 488.294 2.378 40 10 JECBLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)cc1OC ZINC000409223567 570175284 /nfs/dbraw/zinc/17/52/84/570175284.db2.gz GZPKFIPHPIXGOP-GZTJUZNOSA-N 0 2 453.451 2.015 40 10 JECBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)cc3OC)C2=O)c(OC)c1 ZINC000409231855 570178001 /nfs/dbraw/zinc/17/80/01/570178001.db2.gz LBCOFLKICQXFLS-LDADJPATSA-N 0 2 467.478 2.215 40 10 JECBLN COC(=O)CN1C(=O)C(=Cc2cc(Br)c(O)c(Br)c2)NC1=S ZINC000409216602 570172838 /nfs/dbraw/zinc/17/28/38/570172838.db2.gz MSGNRRFXVNHEIQ-WTKPLQERSA-N 0 2 450.108 2.148 40 10 JECBLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OCC(N)=O)C2=O)cc1 ZINC000409219365 570173848 /nfs/dbraw/zinc/17/38/48/570173848.db2.gz LXFYZLAKDUODKW-MHWRWJLKSA-N 0 2 488.294 2.378 40 10 JECBLN NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000409220330 570174032 /nfs/dbraw/zinc/17/40/32/570174032.db2.gz WYTWDGITRQEXLO-NTUHNPAUSA-N 0 2 462.231 2.119 40 10 JECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC(N)=O ZINC000409225248 570175685 /nfs/dbraw/zinc/17/56/85/570175685.db2.gz NRJSIHCJGIZHHM-AWNIVKPZSA-N 0 2 492.257 2.127 40 10 JECBLN O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1)N1CCOCC1 ZINC000409246051 570184180 /nfs/dbraw/zinc/18/41/80/570184180.db2.gz DEFSFMUTWAKVQU-CPNJWEJPSA-N 0 2 469.881 2.244 40 10 JECBLN CCc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(S(=O)(=O)N3CCOCC3)cc2C)C1=O ZINC000408526406 570185967 /nfs/dbraw/zinc/18/59/67/570185967.db2.gz BVRVUSFFIYOMJX-XDJHFCHBSA-N 0 2 498.561 2.157 40 10 JECBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CCCC2)C1=O ZINC000408536335 570190345 /nfs/dbraw/zinc/19/03/45/570190345.db2.gz WDVDXOODJGTAIC-OUKQBFOZSA-N 0 2 462.466 2.456 40 10 JECBLN O=c1[nH]c2cc(NC=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c([N+](=O)[O-])cc2[nH]1 ZINC000016427970 527441843 /nfs/dbraw/zinc/44/18/43/527441843.db2.gz FCFCELOZIXPATO-YFHOEESVSA-N 0 2 487.226 2.106 40 10 JECBLN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(O)c(I)c1 ZINC000408904429 570070257 /nfs/dbraw/zinc/07/02/57/570070257.db2.gz JHKXOBZAXQQOHT-VZUCSPMQSA-N 0 2 478.198 2.392 40 10 JECBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)C2=O)cc1 ZINC000408968470 570088248 /nfs/dbraw/zinc/08/82/48/570088248.db2.gz ZDJJWLQJEYMGQK-FYJGNVAPSA-N 0 2 494.529 2.417 40 10 JECBLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)c(OC)c3)C2=O)cc1OCC ZINC000409221852 570174741 /nfs/dbraw/zinc/17/47/41/570174741.db2.gz BARBJFUBMJRFNA-GZTJUZNOSA-N 0 2 497.504 2.413 40 10 JECBLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)c(Br)c3)C2=O)cc1 ZINC000409222712 570174984 /nfs/dbraw/zinc/17/49/84/570174984.db2.gz DMHNPCOSGNTEJV-OQLLNIDSSA-N 0 2 488.294 2.378 40 10 JECBLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(N)=O)C2=O)cc1OC ZINC000409227537 570176378 /nfs/dbraw/zinc/17/63/78/570176378.db2.gz ZMLMURBMNNYAOS-LFIBNONCSA-N 0 2 453.451 2.015 40 10 JECBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2=O)cc1 ZINC000408529436 570187207 /nfs/dbraw/zinc/18/72/07/570187207.db2.gz JPGLRCUIYOQYOH-HKWRFOASSA-N 0 2 484.534 2.449 40 10 JECBLN CN(C)c1cc2c(cc1NC=C1C(=O)NC(=O)N(c3ccc(Cl)cc3)C1=O)n(C)c(=O)n2C ZINC000408533004 570188785 /nfs/dbraw/zinc/18/87/85/570188785.db2.gz NTICSTLUYYIZSZ-KAMYIIQDSA-N 0 2 468.901 2.175 40 10 JECBLN Cn1c2cc(NC=C3C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)c([N+](=O)[O-])cc2n(C)c1=O ZINC000408534500 570189499 /nfs/dbraw/zinc/18/94/99/570189499.db2.gz VTOJRNKJYSWPHW-XFXZXTDPSA-N 0 2 470.829 2.017 40 10 JECBLN CCOc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1 ZINC000408535159 570189729 /nfs/dbraw/zinc/18/97/29/570189729.db2.gz XUOHODZZCPGWIV-HMMYKYKNSA-N 0 2 464.478 2.137 40 10 JECBLN Cc1ccc(C)c(N2C(=O)NC(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCOCC3)C2=O)c1 ZINC000408534958 570189803 /nfs/dbraw/zinc/18/98/03/570189803.db2.gz RVMUQULRALFNSU-NTCAYCPXSA-N 0 2 476.493 2.301 40 10 JECBLN CCc1nnc(NC=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3C)C2=O)s1 ZINC000408536024 570190182 /nfs/dbraw/zinc/19/01/82/570190182.db2.gz VGSBQYDTCKTJRW-JXMROGBWSA-N 0 2 450.318 3.059 40 10 JECBLN CCc1ccccc1N1C(=O)NC(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CCOCC2)C1=O ZINC000408536286 570190350 /nfs/dbraw/zinc/19/03/50/570190350.db2.gz VTMZCQLWUKQXHZ-FYWRMAATSA-N 0 2 476.493 2.246 40 10 JECBLN CCOC(=O)[C@H](C)Oc1c(OC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000033668714 569630427 /nfs/dbraw/zinc/63/04/27/569630427.db2.gz LDZYPLAMTJZSCL-ATTDUZETSA-N 0 2 455.423 2.395 40 10 JECBLN Cc1ccc(-n2c(O)c(C=C3C(=O)NC(=S)N(c4ccccc4F)C3=O)c(=O)[nH]c2=S)cc1C ZINC000408850895 570055593 /nfs/dbraw/zinc/05/55/93/570055593.db2.gz FTACWOTWDBYNBJ-MKRLJBPISA-N 0 2 496.545 2.181 40 10 JECBLN Cc1ccc(-n2c(O)c(C=C3C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)c(=O)[nH]c2=S)cc1C ZINC000408855103 570056338 /nfs/dbraw/zinc/05/63/38/570056338.db2.gz BYEZPDPYOLZVPB-ZYNFKGNASA-N 0 2 490.541 2.494 40 10 JECBLN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000408951617 570084215 /nfs/dbraw/zinc/08/42/15/570084215.db2.gz MBDSYNFFGBJTBW-OVCLIPMQSA-N 0 2 468.418 2.032 40 10 JECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC(N)=O ZINC000409220192 570174036 /nfs/dbraw/zinc/17/40/36/570174036.db2.gz ZAGLVUNWEGRRPL-RIYZIHGNSA-N 0 2 488.294 2.378 40 10 JECBLN CN(C)c1cc2c(cc1NC=C1C(=O)NC(=O)N(c3ccccc3Cl)C1=O)n(C)c(=O)n2C ZINC000408535756 570190084 /nfs/dbraw/zinc/19/00/84/570190084.db2.gz ZZIWDJNWPLWNHS-VAWYXSNFSA-N 0 2 468.901 2.175 40 10 JECBLN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC ZINC000033620832 569629013 /nfs/dbraw/zinc/62/90/13/569629013.db2.gz JGMIGSQDKYGMPI-ATTDUZETSA-N 0 2 455.423 2.395 40 10 JECBLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(N)=O)C2=O)cc1OCC ZINC000409222346 570174824 /nfs/dbraw/zinc/17/48/24/570174824.db2.gz BWZZZGPCFIPZHN-SFQUDFHCSA-N 0 2 467.478 2.405 40 10 JECBLN NC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000409225351 570175817 /nfs/dbraw/zinc/17/58/17/570175817.db2.gz ORHYDWVRPJTJAQ-UUILKARUSA-N 0 2 479.232 2.432 40 10 JECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Cl)c1OCC(N)=O ZINC000409228040 570176514 /nfs/dbraw/zinc/17/65/14/570176514.db2.gz ZKSNNVCJUKYRKU-VIZOYTHASA-N 0 2 457.870 2.496 40 10 JECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc(I)c1O ZINC000409247552 570184845 /nfs/dbraw/zinc/18/48/45/570184845.db2.gz DFBIBJDDRXSADW-WUXMJOGZSA-N 0 2 479.230 2.457 40 10 JECBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCOCC3)C2=O)c(C)c1 ZINC000408529879 570187406 /nfs/dbraw/zinc/18/74/06/570187406.db2.gz IEWUITPTLIKKIK-NTCAYCPXSA-N 0 2 476.493 2.301 40 10 JECBLN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Cl)c1OCC(N)=O ZINC000033664365 569630206 /nfs/dbraw/zinc/63/02/06/569630206.db2.gz KDIWJOPLBAEBIF-GHXNOFRVSA-N 0 2 480.702 2.437 40 10 JECBLN Cc1ccc(-n2c(O)c(C=C3C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)c(=O)[nH]c2=S)cc1C ZINC000408855100 570056317 /nfs/dbraw/zinc/05/63/17/570056317.db2.gz BYEZPDPYOLZVPB-LOHYDARVSA-N 0 2 490.541 2.494 40 10 JECBLN CN1C(=O)/C(=C/c2cc(Br)c(O)c(I)c2)C(=O)NC1=S ZINC000408913502 570074092 /nfs/dbraw/zinc/07/40/92/570074092.db2.gz LKXSVLVBTWNAFO-QHHAFSJGSA-N 0 2 467.082 2.016 40 10 JECBLN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC ZINC000408949364 570083854 /nfs/dbraw/zinc/08/38/54/570083854.db2.gz HUEPOJMAAQRKHX-CXUHLZMHSA-N 0 2 482.445 2.422 40 10 JECBLN COC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000408950439 570083951 /nfs/dbraw/zinc/08/39/51/570083951.db2.gz KGAZXPSLABTFGU-WLRTZDKTSA-N 0 2 488.836 2.296 40 10 JECBLN Cc1cc(Br)ccc1N1C(=O)NC(=O)C(=Cc2ccc(OCC(N)=O)cc2)C1=O ZINC000408961646 570086158 /nfs/dbraw/zinc/08/61/58/570086158.db2.gz CYERSASDYGFYSJ-OQLLNIDSSA-N 0 2 458.268 2.288 40 10 JECBLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408968422 570088242 /nfs/dbraw/zinc/08/82/42/570088242.db2.gz YTLPCBZURLLNFR-DEDYPNTBSA-N 0 2 464.503 2.408 40 10 JECBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[nH]c3=O)C2=O)cc1Cl ZINC000408990289 570093740 /nfs/dbraw/zinc/09/37/40/570093740.db2.gz WSTAQTOJNUKPFA-BAAYTWLHSA-N 0 2 482.905 2.222 40 10 JECBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[nH]c3=O)C2=O)cc1Cl ZINC000408990291 570093772 /nfs/dbraw/zinc/09/37/72/570093772.db2.gz WSTAQTOJNUKPFA-LTBFUDJGSA-N 0 2 482.905 2.222 40 10 JECBLN CC(C)OC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000409183554 570160169 /nfs/dbraw/zinc/16/01/69/570160169.db2.gz DAQWXBQGQGBAEX-RQZCQDPDSA-N 0 2 452.419 2.412 40 10 JECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Cl)c1OCC(N)=O ZINC000409219883 570173922 /nfs/dbraw/zinc/17/39/22/570173922.db2.gz WEVXWMDWAHIEGJ-VGOFMYFVSA-N 0 2 461.833 2.408 40 10 JECBLN NC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Cl ZINC000409225330 570175892 /nfs/dbraw/zinc/17/58/92/570175892.db2.gz MWXGQNPDHREUPJ-LFYBBSHMSA-N 0 2 450.234 2.230 40 10 JECBLN Cc1ccc(C)c(N2C(=O)NC(=O)C(=CNc3cc4c(cc3N(C)C)n(C)c(=O)n4C)C2=O)c1 ZINC000408533017 570188821 /nfs/dbraw/zinc/18/88/21/570188821.db2.gz NVRSOCOBBWAZKL-NTCAYCPXSA-N 0 2 462.510 2.139 40 10 JECBLN Cc1c(C)c(N2C(=O)NC(=O)C(=CNc3ccc(S(N)(=O)=O)cc3)C2=O)ccc1Br ZINC000408535914 570190141 /nfs/dbraw/zinc/19/01/41/570190141.db2.gz UPACCQJQHDBORB-NTEUORMPSA-N 0 2 493.339 2.292 40 10 JECBLN Cc1cc(Br)c(N2C(=O)NC(=O)C(=CNc3ccc(S(N)(=O)=O)cc3)C2=O)cc1C ZINC000016267924 526152335 /nfs/dbraw/zinc/15/23/35/526152335.db2.gz UWTUMQGYKBOZBX-ZROIWOOFSA-N 0 2 493.339 2.292 40 10 JECBLN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C ZINC000034829284 569662957 /nfs/dbraw/zinc/66/29/57/569662957.db2.gz 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474.521 2.364 40 10 JECBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cc4c(cc3N(C)C)n(C)c(=O)n4C)C2=O)c(C)c1 ZINC000408530075 570187573 /nfs/dbraw/zinc/18/75/73/570187573.db2.gz INTMYEIQANJEHA-NTCAYCPXSA-N 0 2 462.510 2.139 40 10 JECBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3cc4c(cc3N3CCCC3)n(C)c(=O)n4C)C2=O)cc1 ZINC000408531708 570188147 /nfs/dbraw/zinc/18/81/47/570188147.db2.gz LGSIKJQDFLGYFU-VKAVYKQESA-N 0 2 490.520 2.065 40 10 JECBLN CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000261363653 570168013 /nfs/dbraw/zinc/16/80/13/570168013.db2.gz VFMZZWZCEWIHEF-SFHVURJKSA-O 0 2 471.431 2.294 40 10 JECBLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)c(OC)c3)C2=O)cc1OC ZINC000409217933 570173313 /nfs/dbraw/zinc/17/33/13/570173313.db2.gz FUKVWGGUPDVNNG-MHWRWJLKSA-N 0 2 483.477 2.023 40 10 JECBLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)c(OCC)c3)C2=O)cc1OC ZINC000409224217 570175388 /nfs/dbraw/zinc/17/53/88/570175388.db2.gz KGUUIJBEJOSNQJ-GZTJUZNOSA-N 0 2 497.504 2.413 40 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O=c1[nH]c2cc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c(N3CCOCC3)cc2[nH]1 ZINC000408537225 570190751 /nfs/dbraw/zinc/19/07/51/570190751.db2.gz ZLRHXUBCTSNFCF-KAMYIIQDSA-N 0 2 482.884 2.337 40 10 JECBLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)c(OCC)c1 ZINC000408963889 570086824 /nfs/dbraw/zinc/08/68/24/570086824.db2.gz PWNXTYLKOSTOTF-GZTJUZNOSA-N 0 2 453.451 2.015 40 10 JECBLN O=C([O-])[C@@H]1C[NH2+][C@@H](c2cc(I)cc(I)c2O)S1 ZINC000408977569 570090208 /nfs/dbraw/zinc/09/02/08/570090208.db2.gz IZNCXDNYXGJUBG-IONNQARKSA-N 0 2 477.061 2.390 40 10 JECBLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)c(OCC)c3)C2=O)cc1 ZINC000409217163 570173116 /nfs/dbraw/zinc/17/31/16/570173116.db2.gz AALCZJWLFKIUTJ-GZTJUZNOSA-N 0 2 453.451 2.015 40 10 JECBLN COc1ccccc1N1C(=O)NC(=O)C(=CNN2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)C1=O ZINC000408527386 570186357 /nfs/dbraw/zinc/18/63/57/570186357.db2.gz DKOOBMZAUCIHCB-SFQUDFHCSA-N 0 2 482.452 2.215 40 10 JECBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3cc4c(cc3N(C)C)n(C)c(=O)n4C)C2=O)c1C ZINC000408527335 570186435 /nfs/dbraw/zinc/18/64/35/570186435.db2.gz DIURAKYDFSPECB-QINSGFPZSA-N 0 2 462.510 2.139 40 10 JECBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCCC3)C2=O)cc1 ZINC000408534960 570189744 /nfs/dbraw/zinc/18/97/44/570189744.db2.gz RWEAVRISMKRUBN-QINSGFPZSA-N 0 2 462.466 2.456 40 10 JECBLN COCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c2ccccc21 ZINC000006245149 554521472 /nfs/dbraw/zinc/52/14/72/554521472.db2.gz PRHYRHPRAMGDFL-DEDYPNTBSA-N 0 2 460.490 2.379 40 10 JECBLN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC ZINC000033620836 569629018 /nfs/dbraw/zinc/62/90/18/569629018.db2.gz JGMIGSQDKYGMPI-YDRQLGOLSA-N 0 2 455.423 2.395 40 10 JECBLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)cc1OCC ZINC000409226588 570176048 /nfs/dbraw/zinc/17/60/48/570176048.db2.gz VBWTWKJQTVPBOW-LDADJPATSA-N 0 2 467.478 2.405 40 10 JECBLN Cn1c2cc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c([N+](=O)[O-])cc2n(C)c1=O ZINC000408529088 570187132 /nfs/dbraw/zinc/18/71/32/570187132.db2.gz IHASLHJQSLWKAM-XFXZXTDPSA-N 0 2 470.829 2.017 40 10 JECBLN Cc1ccc(-n2c(O)c(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c(=O)[nH]c2=S)cc1C ZINC000103849094 569838452 /nfs/dbraw/zinc/83/84/52/569838452.db2.gz IGFGILVKNVKGIS-LPPOOGIUSA-N 0 2 480.477 2.016 40 10 JECBLN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(I)c(O)cc1O ZINC000408844098 570054200 /nfs/dbraw/zinc/05/42/00/570054200.db2.gz BBNUZTSOPNMVAP-XCVCLJGOSA-N 0 2 494.197 2.098 40 10 JECBLN O=C([O-])[C@H]1C[NH2+][C@H](c2cc(I)cc(I)c2O)S1 ZINC000408977564 570090260 /nfs/dbraw/zinc/09/02/60/570090260.db2.gz IZNCXDNYXGJUBG-APPZFPTMSA-N 0 2 477.061 2.390 40 10 JECBLN NC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl ZINC000409222583 570174975 /nfs/dbraw/zinc/17/49/75/570174975.db2.gz CIVSHBQSVVDBFN-LFYBBSHMSA-N 0 2 479.232 2.432 40 10 JECBLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCC(N)=O)c3)C2=O)cc1OC ZINC000409226923 570176195 /nfs/dbraw/zinc/17/61/95/570176195.db2.gz XVXRIVMEYWNOQZ-BOPFTXTBSA-N 0 2 453.451 2.015 40 10 JECBLN Cc1cc(N2C(=O)NC(=O)C(=CNn3c(C)nc4ccccc4c3=O)C2=O)ccc1Br ZINC000408531234 570187982 /nfs/dbraw/zinc/18/79/82/570187982.db2.gz NOWBUMJHDLWVFH-XNTDXEJSSA-N 0 2 482.294 2.486 40 10 JECBLN NC(=O)COc1c(Br)cc(Cl)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000108093041 569858598 /nfs/dbraw/zinc/85/85/98/569858598.db2.gz AGJPVDWLLREDPJ-QPEQYQDCSA-N 0 2 450.676 2.428 40 10 JECBLN Cn1c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2n(C)c1=O ZINC000408902533 570069418 /nfs/dbraw/zinc/06/94/18/570069418.db2.gz JGAWZCFSVAMFRH-NTEUORMPSA-N 0 2 455.268 2.306 40 10 JECBLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCC(N)=O)c3)C2=O)cc1OCC ZINC000409218584 570173623 /nfs/dbraw/zinc/17/36/23/570173623.db2.gz GJVMHPOQLRAXNQ-PDGQHHTCSA-N 0 2 467.478 2.405 40 10 JECBLN O=C([O-])[C@@H]1C[NH2+][C@H](c2cc(I)cc(I)c2O)S1 ZINC000408977567 570090214 /nfs/dbraw/zinc/09/02/14/570090214.db2.gz IZNCXDNYXGJUBG-CBAPKCEASA-N 0 2 477.061 2.390 40 10 JECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Cl)c1OCC(N)=O ZINC000409227748 570176316 /nfs/dbraw/zinc/17/63/16/570176316.db2.gz WEFYEDXKHFINRI-VGOFMYFVSA-N 0 2 488.840 2.177 40 10 JECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc(I)c1OC ZINC000409237514 570180393 /nfs/dbraw/zinc/18/03/93/570180393.db2.gz XDHOCWNGWUVNGX-WUXMJOGZSA-N 0 2 479.230 2.370 40 10 JECBLN CN(C)c1cc2c(cc1NC=C1C(=O)NC(=O)N(c3cccc(Cl)c3)C1=O)n(C)c(=O)n2C ZINC000408527734 570186474 /nfs/dbraw/zinc/18/64/74/570186474.db2.gz GHWTZBGDFHGTSV-KAMYIIQDSA-N 0 2 468.901 2.175 40 10 JECBLN Cc1cc(N2C(=O)NC(=O)C(=CNc3ccc(S(N)(=O)=O)cc3)C2=O)c(C)cc1Br ZINC000408529834 570187394 /nfs/dbraw/zinc/18/73/94/570187394.db2.gz KDLSBSQZEXMTPL-NTEUORMPSA-N 0 2 493.339 2.292 40 10 JECBLN Cc1cc(C)c(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)c(C)c1 ZINC000408532625 570188699 /nfs/dbraw/zinc/18/86/99/570188699.db2.gz QORHVRJVXJNOPP-LDADJPATSA-N 0 2 456.524 2.441 40 10 JECBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cc4c(cc3N(C)C)n(C)c(=O)n4C)C2=O)cc1C ZINC000408534919 570189630 /nfs/dbraw/zinc/18/96/30/570189630.db2.gz RSNQMYIGDVCMQJ-FOWTUZBSSA-N 0 2 462.510 2.139 40 10 JECBLN CCn1c2cc(NC=C3C(=O)NC(=O)N(c4ccccc4OC)C3=O)c([N+](=O)[O-])cc2n(CC)c1=O ZINC000408534888 570189660 /nfs/dbraw/zinc/18/96/60/570189660.db2.gz RPPSBOLHNPLALT-OUKQBFOZSA-N 0 2 494.464 2.338 40 10 JECBLN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccnc3)C2=O)cc(I)c1O ZINC000009265491 555041385 /nfs/dbraw/zinc/04/13/85/555041385.db2.gz XXUFZRPLKQTTPE-WZUFQYTHSA-N 0 2 465.203 2.067 40 10 JECBLN CCOC(=O)[C@@H](C)Oc1c(OC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000033668712 569630488 /nfs/dbraw/zinc/63/04/88/569630488.db2.gz LDZYPLAMTJZSCL-YDRQLGOLSA-N 0 2 455.423 2.395 40 10 JECBLN COC(=O)COc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000033719163 569631856 /nfs/dbraw/zinc/63/18/56/569631856.db2.gz QSISJWGTOGSFKB-QPEQYQDCSA-N 0 2 476.239 2.371 40 10 JECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)OC ZINC000408956099 570084949 /nfs/dbraw/zinc/08/49/49/570084949.db2.gz WAVBVJJLDZXLFH-OVCLIPMQSA-N 0 2 468.418 2.032 40 10 JECBLN O=C([O-])[C@H]1C[NH2+][C@@H](c2cc(I)cc(I)c2O)S1 ZINC000408977571 570090278 /nfs/dbraw/zinc/09/02/78/570090278.db2.gz IZNCXDNYXGJUBG-VXNVDRBHSA-N 0 2 477.061 2.390 40 10 JECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(Cl)c1OCC(N)=O ZINC000409224351 570175558 /nfs/dbraw/zinc/17/55/58/570175558.db2.gz LBQJTANGLGRBTA-OVCLIPMQSA-N 0 2 473.869 2.278 40 10 JECBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1C ZINC000409228290 570176579 /nfs/dbraw/zinc/17/65/79/570176579.db2.gz WUEKXUYZCATRNI-KGENOOAVSA-N 0 2 463.490 2.207 40 10 JECBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCOCC3)C2=O)c1C ZINC000408532642 570188660 /nfs/dbraw/zinc/18/86/60/570188660.db2.gz QPOFLSNCOGSFFO-QINSGFPZSA-N 0 2 476.493 2.301 40 10 JECBLN Cn1c2cc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)c(N3CCCCC3)cc2n(C)c1=O ZINC000408536767 570190666 /nfs/dbraw/zinc/19/06/66/570190666.db2.gz XYCPQGCIPXBNEV-BMRADRMJSA-N 0 2 474.521 2.446 40 10 JECBLN